======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 12.112850600000000 4.7745809899999996 10.430885540000000 0.0000000000000000 -9.5491619799999992 5.2154427700000001 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.113 11.472 10.881 85.953 90.000 90.000 In UNIT-cell, number of atoms: 6 2 total: 8 Inverse Matrix is: 0.0000000000000000 4.1888492502040485E-002 -8.3776985004080970E-002 -0.0000000000000000 7.6695309993786015E-002 3.8347654996893007E-002 8.2556949889235828E-002 -0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 60 20 total: 80 POSCAR_STRCT atoms = 80 Accepted radius = 11 with 80 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/Ag6Sn2/Dir_lammps ['Ag', 'Sn'] elements: ['Ag', 'Sn'] counts: [60, 20] solid atom IDs: 1:80 liquid atom IDs: 81:160 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 25705.344700 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 7791.261000 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -7576.530930 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = -140.626754 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 38324.109600 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 20784.412600 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = 6736.584164 New scale = 1.0450000000000002 ============================== Iteration 4 Current scale = 1.0450000000000002 Pressure = -3559.042480 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 14603.471700 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = 4243.523102 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = 22318.364360 New scale = 1.0650000000000002 ============================== Iteration 2 Current scale = 1.0650000000000002 Pressure = 12048.692753 New scale = 1.0750000000000002 ============================== Iteration 3 Current scale = 1.0750000000000002 Pressure = 5267.633640 New scale = 1.0850000000000002 ============================== Iteration 4 Current scale = 1.0850000000000002 Pressure = -1121.855650 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/Ag6Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/Ag6Sn2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 507.78 K Uncertainty = 8277.84 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8297.9963531547419 500 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 750 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 25647.663900 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 9068.900950 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = -4014.395820 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/Ag6Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/Ag6Sn2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 506.77 K Uncertainty = 3025.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 506.76979158600000 3019.5387226884882 500 1 0 1 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 625.00000000000000 K 625, 625, 1 Adaptive temp step = 100 625 Start running job (temp, id) 625 1000 ... Using closest available scale or default: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -17681.920800 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -11421.065410 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = -5170.755990 in === === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 506.769791586 STD_LMP = 3019.538722688488 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A MT_R2SCAN = N/A === DFT corrections end === New scale = 1.0200000000000005 ============================== Iteration 4 Current scale = 1.0200000000000005 Pressure = 1412.214934 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 12 MT_LMP = 761.4142529780668 STD_LMP = 43.60157110535299 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.03620771 PBE_energy_eV_per_atom = -2.87531861 N_solid_PBE = 7 SEM_lammps_solid_PBE = 2.49445581e-03 eV/atom SEM_PBE_solid = 2.28495558e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -2.94845044 PBE_energy_eV_per_atom = -2.78682195 N_liquid_PBE = 5 SEM_lammps_liquid_PBE = 5.26885291e-03 eV/atom SEM_PBE_liquid = 5.74226664e-03 eV/atom DH_LMP_raw_PBE = 0.08775728 eV/atom DH_LMP_PBE = 0.05865467 eV/atom DH_PBE = 0.05939406 eV/atom STD_DH_LMP_PBE = 5.82950433e-03 eV/atom STD_DH_PBE = 6.18018189e-03 eV/atom COV_DH_PBE_LMP = 3.53327411e-05 (eV/atom)^2 Cp_solid_PBE = 1.62593812e-04 eV/atom/K Cp_liquid_PBE = 2.90113333e-04 eV/atom/K Cp_avg_PBE = 2.26353573e-04 eV/atom/K DeltaT_PBE = 128.57 K DH_raw_PBE = 0.08849666 eV/atom MT_PBE = 771.01240409 K STD_PBE = 46.89719010 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 761.4142529780668 STD_LMP = 43.60157110535299 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.03620771 R2SCAN_energy_eV_per_atom = -22.01149910 N_solid_R2SCAN = 7 SEM_lammps_solid_R2SCAN = 2.49445581e-03 eV/atom SEM_R2SCAN_solid = 2.06616597e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -2.94845044 R2SCAN_energy_eV_per_atom = -21.91841068 N_liquid_R2SCAN = 5 SEM_lammps_liquid_R2SCAN = 5.26885291e-03 eV/atom SEM_R2SCAN_liquid = 6.46710766e-03 eV/atom DH_LMP_raw_R2SCAN = 0.08775728 eV/atom DH_LMP_R2SCAN = 0.05865467 eV/atom DH_R2SCAN = 0.06398582 eV/atom STD_DH_LMP_R2SCAN = 5.82950433e-03 eV/atom STD_DH_R2SCAN = 6.78914746e-03 eV/atom COV_DH_R2SCAN_LMP = 3.72107670e-05 (eV/atom)^2 Cp_solid_R2SCAN = 1.62593812e-04 eV/atom/K Cp_liquid_R2SCAN = 2.90113333e-04 eV/atom/K Cp_avg_R2SCAN = 2.26353573e-04 eV/atom/K DeltaT_R2SCAN = 128.57 K DH_raw_R2SCAN = 0.09308842 eV/atom MT_R2SCAN = 830.61942809 K STD_R2SCAN = 56.24606449 K === DFT corrections end === Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/Ag6Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/Ag6Sn2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 1 | 0 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 635.44 K Uncertainty = 3007.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 635.43862111999988 2996.7720408271480 500 1 0 1 625 1 0 1 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 Start running job (temp, id) 625 1100 ... Using scale from current temperature folder: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = 956.101066 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... Using scale from current temperature folder: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = -62.289142 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... Using scale from current temperature folder: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = -2361.417427 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 Start running job (temp, id) 750 1100 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -4147.608155 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -3435.061290 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -1360.491375 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/Ag6Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/Ag6Sn2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquidliquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 2 | 2 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 749.25 K Uncertainty = 1613.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 749.24790297499999 1620.4896543841644 500 1 0 1 625 4 0 4 750 2 2 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 1 MD duplicate(s) at 875.00000000000000 K next job: 1 MD duplicate(s) at 875.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 875, 875, 1 Adaptive temp step = 100 875 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.03500000000Pressure = -1467.134614 Converged! Now running full trajectory... Completed! ============================== 875, 875, 1 Adaptive temp step = 100 875 Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/Ag6Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/Ag6Sn2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 2 | 2 | 4 875 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 815.99 K Uncertainty = 2490.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 815.98819200000003 2488.3538830879297 500 1 0 1 625 4 0 4 750 2 2 4 875 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -2580.067346 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 649.532362 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 3190.638691 Converged! Now running full trajectory... Completed! ============================== 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = -2711.991670 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = -3361.205226 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 166.094134 Converged! Now running full trajectory... Completed! ============================== 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/Ag6Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/Ag6Sn2/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 2 | 2 | 4 875 | 1 | 3 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 772.06 K Uncertainty = 55.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 772.09600534717242 55.043689615424647 500 1 0 1 625 4 0 4 750 2 2 4 875 1 3 4 1000 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 772.09600534717242 55.043689615424647 possibilities: current fit 1 772.29901296800915 55.341691141543329 possibilities: 500.00000000000000 2 0 2 1 773.60950197327782 53.274062805120629 625.00000000000000 8 0 8 1 782.48443858968915 45.116559920086232 625.00000000000000 6 2 8 1 732.85819994990368 94.975937642947727 750.00000000000000 4 4 8 1 764.82677954961446 48.523281108166216 750.00000000000000 5 3 8 1 789.35187460242673 47.387313848506096 875.00000000000000 2 6 8 1 772.22159119502919 51.200752527051947 875.00000000000000 2 6 8 1 772.29595746850794 51.516872594021550 1000.0000000000000 0 8 8 1 764.99675394403482 44.854256089934900 1000.0000000000000 1 7 8 1 780.82818654648884 65.149645691047610 1500.0000000000000 0 2 2 1 771.56100238552506 52.995850866634811 1500.0000000000000 0 2 2 1 771.51749438912327 53.208007822747163 2000.0000000000000 0 2 2 1 771.60455036007716 53.770973776438773 562.50000000000000 4 0 4 777.69685076226222 47.899293250412668 687.50000000000000 3 1 4 1 771.17422191414028 50.900700372573517 812.50000000000000 1 3 4 1 760.11049935962740 46.607676844054716 937.50000000000000 0 4 4 1 761.41208868195895 43.614746523329437 1250.0000000000000 0 4 4 1 769.30198466772435 48.432787510053885 1750.0000000000000 0 4 4 1 771.00117936144943 50.582338294594656 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 937.50000000000000 K 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 937, 937, 4 Adaptive temp step = 100 937 Start running job (temp, id) 937 1000 ... Using closest available scale or default: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 5160.511475 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = -6746.206196 Step reduced to 0.005 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = -1234.997466 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 937 1100 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -2665.281881 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 937 1200 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -2296.152041 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 937 1300 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 352.217476 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/Ag6Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/Ag6Sn2/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 15 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 2 | 2 | 4 875 | 1 | 3 | 4 937 | 0 | 4 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 761.46 K Uncertainty = 43.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 761.53093032494678 43.597827101917538 500 1 0 1 625 4 0 4 750 2 2 4 875 1 3 4 937 0 4 4 1000 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 761.53093032494678 43.597827101917538 possibilities: current fit 1 761.40411948027452 43.590743391005624 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ ------ 1000/1 -2.897880 0.127918 995.839691 23.263828 -3998.282124 0.00000299 up 3.170e-05 P1 (1) 1000/2 -2.902418 0.127109 989.544435 23.047347 -623.707418 0.00000489 up 2.240e-05 P1 (1) 1000/3 -2.904458 0.128442 999.923591 23.112759 -2946.973333 0.00000392 up 3.170e-05 P1 (1) 1000/4 -2.904933 0.128185 997.922594 23.119814 -3736.633701 0.00000185 up 2.550e-05 P1 (1) 1500/1 -2.801493 0.191880 1493.785170 25.063143 -4276.827881 0.00000803 up 9.520e-05 P1 (1) 2000/1 -2.732560 0.255893 1992.126685 26.430618 -241.711205 0.00000576 up 1.540e-04 P1 (1) 500/1 -3.069824 0.064581 502.762478 20.522476 -449.229530 -0.00000008 down 3.960e-07 P1 (1) 625/1 -3.050834 0.079573 619.475672 20.752551 -320.674683 0.00000011 up 2.160e-08 P1 (1) 625/2 -3.050379 0.079677 620.284182 20.749833 105.914534 -0.00000008 down 5.500e-08 P1 (1) 625/3 -3.050580 0.080540 627.001617 20.771699 -523.933705 -0.00000004 down 3.390e-07 P1 (1) 625/4 -3.050179 0.080363 625.626587 20.799692 -1155.921713 0.00000023 up 6.330e-08 P1 (1) 750/1 -2.974277 0.094344 734.466401 21.737451 5066.779305 0.00000412 up 7.330e-06 P1 (1) 750/2 -3.024287 0.096355 750.125034 21.117691 -627.650310 -0.00000288 down 3.150e-07 P1 (1) 750/3 -2.980114 0.095655 744.669973 21.849289 -1034.920619 0.00000123 up 5.410e-06 P1 (1) 750/4 -3.024199 0.097163 756.412574 21.101713 -134.989842 -0.00000575 down 1.910e-07 P1 (1) 875/1 -3.003202 0.113103 880.507180 21.367997 615.865637 -0.00000441 down 3.760e-07 P1 (1) 875/2 -2.930329 0.112368 874.785024 22.690124 -2574.188609 0.00000579 up 3.860e-05 P1 (1) 875/3 -2.952075 0.111877 870.964884 22.213865 -102.553736 0.00000339 up 7.960e-06 P1 (1) 875/4 -2.924629 0.110468 859.988960 22.736947 -584.173351 0.00000464 up 1.910e-05 P1 (1) 937/1 -2.915118 0.121741 947.756392 23.039682 -3843.681688 0.00000318 up 2.980e-05 P1 (1) 937/2 -2.919954 0.120518 938.232164 22.938133 -5482.632650 0.00000379 up 2.960e-05 P1 (1) 937/3 -2.914450 0.120149 935.361637 22.851303 330.770854 0.00000556 up 2.560e-05 P1 (1) 937/4 -2.917503 0.119244 928.313043 22.883390 -506.564964 0.00000459 up 3.390e-05 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/Ag6Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/Ag6Sn2/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 15 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 2 | 2 | 4 875 | 1 | 3 | 4 937 | 0 | 4 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 761.41 K Uncertainty = 43.60 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/Ag6Sn2/Dir_lammps/cost_table.out Collected 63 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 63 Total wall time = 2:16:45 Total seconds = 8205 Total GPU hours = 2.28 ====================================